2-methoxyethyl 2-[(14S)-14-[[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]acetate

C30H32ClFN8O4 — CID 148643089

About 2-methoxyethyl 2-[(14S)-14-[[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]acetate

2-methoxyethyl 2-[(14S)-14-[[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]acetate (PubChem CID 148643089) has the molecular formula C30H32ClFN8O4 and a molecular weight of 623.09 g/mol. Its IUPAC name is 2-methoxyethyl 2-[(14S)-14-[[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]acetate.

Molecular Properties

• Compound Name: 2-methoxyethyl 2-[(14S)-14-[[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]acetate
• PubChem CID: 148643089
• Molecular Formula: C30H32ClFN8O4
• Molecular Weight: 623.09 g/mol
• Exact Mass: 622.22
• IUPAC Name: 2-methoxyethyl 2-[(14S)-14-[[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]acetate
• SMILES: COCCOC(=O)Cc1ccc2c(c1)NCCCCC[C@H](NC(=O)/C=C/c1c(-n3cnnn3)ccc(Cl)c1F)c1ncc-2[nH]1
• InChI: InChI=1S/C30H32ClFN8O4/c1-43-13-14-44-28(42)16-19-6-7-20-24(15-19)33-12-4-2-3-5-23(30-34-17-25(20)37-30)36-27(41)11-8-21-26(40-18-35-38-39-40)10-9-22(31)29(21)32/h6-11,15,17-18,23,33H,2-5,12-14,16H2,1H3,(H,34,37)(H,36,41)/b11-8+/t23-/m0/s1
• InChIKey: NKKOCFBCTXWQJB-HDFUYHJRSA-N
• XLogP: 4.43
• TPSA: 148.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	623.09
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl 2-[(14S)-14-[[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]acetate?

The IUPAC name of 2-methoxyethyl 2-[(14S)-14-[[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]acetate (CID 148643089) is 2-methoxyethyl 2-[(14S)-14-[[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]acetate.

What is the SMILES notation for 2-methoxyethyl 2-[(14S)-14-[[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]acetate?

The canonical SMILES for 2-methoxyethyl 2-[(14S)-14-[[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]acetate is COCCOC(=O)Cc1ccc2c(c1)NCCCCC[C@H](NC(=O)/C=C/c1c(-n3cnnn3)ccc(Cl)c1F)c1ncc-2[nH]1.

What is the InChIKey of 2-methoxyethyl 2-[(14S)-14-[[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]acetate?

The InChIKey is NKKOCFBCTXWQJB-HDFUYHJRSA-N. The full InChI is InChI=1S/C30H32ClFN8O4/c1-43-13-14-44-28(42)16-19-6-7-20-24(15-19)33-12-4-2-3-5-23(30-34-17-25(20)37-30)36-27(41)11-8-21-26(40-18-35-38-39-40)10-9-22(31)29(21)32/h6-11,15,17-18,23,33H,2-5,12-14,16H2,1H3,(H,34,37)(H,36,41)/b11-8+/t23-/m0/s1.

What are the key properties of 2-methoxyethyl 2-[(14S)-14-[[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]acetate?

2-methoxyethyl 2-[(14S)-14-[[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]acetate has a molecular weight of 623.09 g/mol, XLogP of 4.43, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methoxyethyl 2-[(14S)-14-[[(E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]acetate is sourced from PubChem (CID 148643089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).